2-(dimethylamino)hexacosanoic acid;hydrobromide

C28H58BrNO2 — CID 173436774

IUPAC2-(dimethylamino)hexacosanoic acid;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)N(C)C
InChIInChI=1S/C28H57NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28(30)31)29(2)3;/h27H,4-26H2,1-3H3,(H,30,31);1H
InChIKeyQVWHIUBFXGVFQU-UHFFFAOYSA-N
MW520.68 g/mol
LogP9.57
Rot. Bonds25

About 2-(dimethylamino)hexacosanoic acid;hydrobromide

2-(dimethylamino)hexacosanoic acid;hydrobromide (PubChem CID 173436774) has the molecular formula C28H58BrNO2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 2-(dimethylamino)hexacosanoic acid;hydrobromide.

Molecular Properties

Compound Name2-(dimethylamino)hexacosanoic acid;hydrobromide
PubChem CID173436774
Molecular FormulaC28H58BrNO2
Molecular Weight520.68 g/mol
Exact Mass519.37
IUPAC Name2-(dimethylamino)hexacosanoic acid;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)N(C)C
InChIInChI=1S/C28H57NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28(30)31)29(2)3;/h27H,4-26H2,1-3H3,(H,30,31);1H
InChIKeyQVWHIUBFXGVFQU-UHFFFAOYSA-N
XLogP9.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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2-(dimethylamino)hexadecanoic acid;methoxymethane
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2-[acetyl(propyl)amino]octanoic acid
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CID 43803668
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CID 141413002

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)hexacosanoic acid;hydrobromide?
The IUPAC name of 2-(dimethylamino)hexacosanoic acid;hydrobromide (CID 173436774) is 2-(dimethylamino)hexacosanoic acid;hydrobromide.
What is the SMILES notation for 2-(dimethylamino)hexacosanoic acid;hydrobromide?
The canonical SMILES for 2-(dimethylamino)hexacosanoic acid;hydrobromide is Br.CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)O)N(C)C.
What is the InChIKey of 2-(dimethylamino)hexacosanoic acid;hydrobromide?
The InChIKey is QVWHIUBFXGVFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28(30)31)29(2)3;/h27H,4-26H2,1-3H3,(H,30,31);1H.
What are the key properties of 2-(dimethylamino)hexacosanoic acid;hydrobromide?
2-(dimethylamino)hexacosanoic acid;hydrobromide has a molecular weight of 520.68 g/mol, XLogP of 9.57, 25 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)hexacosanoic acid;hydrobromide is sourced from PubChem (CID 173436774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).